1,3-dimethylcyclohexane;2-isocyanatopropane

C12H23NO — CID 159407398

IUPAC1,3-dimethylcyclohexane;2-isocyanatopropane
SMILESCC(C)N=C=O.CC1CCCC(C)C1
InChIInChI=1S/C8H16.C4H7NO/c1-7-4-3-5-8(2)6-7;1-4(2)5-3-6/h7-8H,3-6H2,1-2H3;4H,1-2H3
InChIKeyLODCOVRQADNKQW-UHFFFAOYSA-N
MW197.32 g/mol
LogP3.56
Rot. Bonds1

About 1,3-dimethylcyclohexane;2-isocyanatopropane

1,3-dimethylcyclohexane;2-isocyanatopropane (PubChem CID 159407398) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1,3-dimethylcyclohexane;2-isocyanatopropane.

Molecular Properties

Compound Name1,3-dimethylcyclohexane;2-isocyanatopropane
PubChem CID159407398
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1,3-dimethylcyclohexane;2-isocyanatopropane
SMILESCC(C)N=C=O.CC1CCCC(C)C1
InChIInChI=1S/C8H16.C4H7NO/c1-7-4-3-5-8(2)6-7;1-4(2)5-3-6/h7-8H,3-6H2,1-2H3;4H,1-2H3
InChIKeyLODCOVRQADNKQW-UHFFFAOYSA-N
XLogP3.56
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1,3-dimethylcyclohexane;2-isocyanatopropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1,3-dimethylcyclohexane
CID 12594306
CID 175388606
CID 175388606
[(1R)-1-isocyanatoethyl]cyclohexane
CID 51387275
trans-(1S,3S)-1,3-dimethylcyclooctane
CID 6427537
(3R)-1-methyl-3-propan-2-ylcyclohexane
CID 154523132
2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one
CID 114976325
1,3,5-trimethylcyclododecane
CID 123355776
1-(1-chloro-2-methylpropyl)-3-methylcyclohexane
CID 79298659
butane;methylcyclobutane;methylcyclopropane;2-methylpropane;propane
CID 160734051
(3S)-3-methylcyclohexan-1-amine
CID 55284906
benzene;cis-(1R,3S)-1,3-dimethylcyclohexane;ethane;methane
CID 158573077
(1R,2S,4R)-2-isocyanato-4-methyl-1-propan-2-ylcyclohexane
CID 124566817

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylcyclohexane;2-isocyanatopropane?
The IUPAC name of 1,3-dimethylcyclohexane;2-isocyanatopropane (CID 159407398) is 1,3-dimethylcyclohexane;2-isocyanatopropane.
What is the SMILES notation for 1,3-dimethylcyclohexane;2-isocyanatopropane?
The canonical SMILES for 1,3-dimethylcyclohexane;2-isocyanatopropane is CC(C)N=C=O.CC1CCCC(C)C1.
What is the InChIKey of 1,3-dimethylcyclohexane;2-isocyanatopropane?
The InChIKey is LODCOVRQADNKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.C4H7NO/c1-7-4-3-5-8(2)6-7;1-4(2)5-3-6/h7-8H,3-6H2,1-2H3;4H,1-2H3.
What are the key properties of 1,3-dimethylcyclohexane;2-isocyanatopropane?
1,3-dimethylcyclohexane;2-isocyanatopropane has a molecular weight of 197.32 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylcyclohexane;2-isocyanatopropane is sourced from PubChem (CID 159407398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).